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Information card for entry 4037918
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Coordinates | 4037918.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C8 H9 N O3 |
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Calculated formula | C8 H9 N O3 |
SMILES | c1(=O)c(ccc(C)o1)NC(=O)C |
Title of publication | Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small-Molecule Hetero- and Carbocyclic Pyrolysis Products. |
Authors of publication | Nikahd, Maryam; Mikusek, Jiri; Yu, Li-Juan; Coote, Michelle L.; Banwell, Martin G.; Ma, Chenxi; Gardiner, Michael G. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2020 |
a | 6.9199 ± 0.0004 Å |
b | 7.5328 ± 0.0005 Å |
c | 7.9552 ± 0.0005 Å |
α | 96.283 ± 0.006° |
β | 97.67 ± 0.005° |
γ | 109.017 ± 0.006° |
Cell volume | 383.32 ± 0.05 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0551 |
Residual factor for significantly intense reflections | 0.0541 |
Weighted residual factors for all reflections | 0.1519 |
Weighted residual factors for significantly intense reflections | 0.1504 |
Weighted residual factors for all reflections included in the refinement | 0.1519 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0043 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4037918.html
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Users of the data should acknowledge the original authors of the
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